Caffeine, 8-morpholino-

HCID 35697

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Basic information

CAS: 30958-52-2
Standard SMILES: Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O
InChIKey: LZQBJEYAJKIENE-UHFFFAOYSA-N
Molecular formula: C12H17N5O3
Average molar mass: 279.3 g/mol
Monoisotopic mass: 279.13313942

Names & identifiers

Preferred name: Caffeine, 8-morpholino-
IUPAC: 1,3,7-trimethyl-8-morpholin-4-ylpurine-2,6-dione
English name: 1,3,7-trimethyl-8-morpholin-4-yl-purine-2,6-dione
Molecular formula: C11H15N5O3
Molecular weight: 265.27

Names & synonyms

CAFFEINE, 8-MORPHOLINO-30958-52-2DTXSID20184937RefChem:1080644DTXCID601074285436-38-4MLS0007379941,3,7-TRIMETHYL-8-MORPHOLIN-4-YL-PURINE-2,6-DIONE1,3,7-trimethyl-8-(morpholin-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione8-Morpholino-caffeine1,3,7-trimethyl-8-(morpholin-4-yl)-3,7-dihydro-1H-purine-2,6-dioneSMR000104554

Show more names

8-Morpholinocaffeine3,7-Dihydro-8-morpholino-1,3,7-trimethyl-1H-purine-2,6-dione3,7-Dihydro-1,3,7-trimethyl-8-morpholino-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-(4-morpholinyl)-

NSC217091,3,7-trimethyl-8-morpholino-1H-purine-2,6(3H,7H)-dioneCambridge id 5849104Oprea1_085265Oprea1_306848MLS0001086001,3,7-trimethyl-8-morpholin-4-ylpurine-2,6-dioneF1070-0203

Database identifiers

CAS: 30958-52-2、5436-38-4
PubChem CID: 35697
DTXSID: DTXSID20184937
ChEMBL: CHEMBL1446123
Nikkaji: J55.505C

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 70.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 20
Formal charge: 0
Complexity: 425

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